Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	110375
Common Name:	MM 22382
Systematic Name:	(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	312.0780 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C13H16N2O5S
InChIKey:	PRPNUZWHFGSGRV-NJFHWYBASA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Lactams [C0000160]
ClassyFire subclass:	Beta lactams [C0000162]
ClassyFire direct parent:	Carbapenems [C0000167]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@@H]([C@H]1[C@H]2CC(=C(C(=O)O)N2C1=O)S/C=C/NC(=O)C)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11723026
Natural Products Atlas ID:	NPA008878
NP-MRD ID(NMR):	NP0020828

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	2
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	280 Å3 molecule-1
Toplogical Polar Sufrace Area:	106.94 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	7
logP:	0.81
Molar Refractivity:	76.66
Fraction sp3 Carbons:	0.46
sp3 Carbons:	6

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y